| 6:25:06 PM PST - Fri, Dec 12th 2014 |
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I could not post the whole thing together. So when I do "grep @ output_file"
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1422.46927315 0.0D+00 0.00597 0.00119 0.00000 0.00000 8681.7
@ 1 -1422.46981948 -5.5D-04 0.00743 0.00228 0.02413 0.12849 17517.0
@ 2 -1422.47044524 -6.3D-04 0.00803 0.00190 0.02796 0.12531 26755.1
@ 3 -1422.47118389 -7.4D-04 0.00496 0.00162 0.03045 0.08617 39807.3
@ 4 -1422.47153302 -3.5D-04 0.00533 0.00139 0.02118 0.08575 68618.6
@ 5 -1422.47196273 -4.3D-04 0.00987 0.00282 0.03740 0.11470 75591.6
@ 6 -1422.47231723 -3.5D-04 0.00502 0.00113 0.01022 0.03380 84140.3
@ 7 -1422.47269121 -3.7D-04 0.00659 0.00174 0.03798 0.09107 92429.5
@ 8 -1422.47299636 -3.1D-04 0.00323 0.00101 0.01293 0.03605 105150.5
@ 9 -1422.47317946 -1.8D-04 0.00573 0.00169 0.02867 0.07629 117606.4
@ 10 -1422.47332189 -1.4D-04 0.00306 0.00080 0.00720 0.02312 160223.1
@ 11 -1422.47353210 -2.1D-04 0.00490 0.00135 0.03030 0.10080 167589.6
@ 12 -1422.47370703 -1.7D-04 0.00459 0.00109 0.01810 0.06483 201010.9
@ 13 -1422.47385470 -1.5D-04 0.00415 0.00122 0.03116 0.10145 214450.8
@ 14 -1422.47392198 -6.7D-05 0.00324 0.00082 0.00516 0.01597 218354.7
@ 15 -1422.47404269 -1.2D-04 0.00533 0.00131 0.03172 0.11620 226441.3
@ 16 -1422.47421307 -1.7D-04 0.00259 0.00065 0.01231 0.04168 235024.9
@ 17 -1422.47429355 -8.0D-05 0.00705 0.00138 0.03656 0.13893 279233.8
@ 18 -1422.47441467 -1.2D-04 0.00202 0.00061 0.00879 0.02289 286687.5
@ 19 -1422.47445428 -4.0D-05 0.00997 0.00174 0.06015 0.23781 301495.8
@ 20 -1422.47459086 -1.4D-04 0.00171 0.00056 0.02224 0.08821 310739.6
@ 21 -1422.47473261 -1.4D-04 0.00366 0.00086 0.03085 0.11152 318049.1
Similarly just for Pd cluster with ethanol, it went till 70 steps and then the same problem.
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